ethyl-dihexadecyl-hydroxyazanium;methyl sulfate

C35H75NO5S — CID 22121726

IUPACethyl-dihexadecyl-hydroxyazanium;methyl sulfate
SMILESCCCCCCCCCCCCCCCC[N+](O)(CC)CCCCCCCCCCCCCCCC.COS(=O)(=O)[O-]
InChIInChI=1S/C34H72NO.CH4O4S/c1-4-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35(36,6-3)34-32-30-28-26-24-22-20-18-16-14-12-10-8-5-2;1-5-6(2,3)4/h36H,4-34H2,1-3H3;1H3,(H,2,3,4)/q+1;/p-1
InChIKeyBOXVVAQSKVDRKX-UHFFFAOYSA-M
MW622.05 g/mol
LogP11.27
Rot. Bonds32

About ethyl-dihexadecyl-hydroxyazanium;methyl sulfate

ethyl-dihexadecyl-hydroxyazanium;methyl sulfate (PubChem CID 22121726) has the molecular formula C35H75NO5S and a molecular weight of 622.05 g/mol. Its IUPAC name is ethyl-dihexadecyl-hydroxyazanium;methyl sulfate.

Molecular Properties

Compound Nameethyl-dihexadecyl-hydroxyazanium;methyl sulfate
PubChem CID22121726
Molecular FormulaC35H75NO5S
Molecular Weight622.05 g/mol
Exact Mass621.54
IUPAC Nameethyl-dihexadecyl-hydroxyazanium;methyl sulfate
SMILESCCCCCCCCCCCCCCCC[N+](O)(CC)CCCCCCCCCCCCCCCC.COS(=O)(=O)[O-]
InChIInChI=1S/C34H72NO.CH4O4S/c1-4-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35(36,6-3)34-32-30-28-26-24-22-20-18-16-14-12-10-8-5-2;1-5-6(2,3)4/h36H,4-34H2,1-3H3;1H3,(H,2,3,4)/q+1;/p-1
InChIKeyBOXVVAQSKVDRKX-UHFFFAOYSA-M
XLogP11.27
TPSA86.66 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds32
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500622.05
LogP ≤ 511.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'sulphate', 'substructure': 'N/A'}

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Related Compounds

diethyl-hexadecyl-hydroxyazanium;methyl hydrogen sulfate
CID 174876687
dihexadecyl(dimethyl)azanium;methyl sulfate
CID 22035523
methyl sulfate;tris(2-hydroxyethyl)-octadecylazanium
CID 158435690
azane;methyl sulfate;trimethyl(tetradecyl)azanium
CID 172859369
diethyl-heptadecyl-hydroxyazanium
CID 158229667
ethyl-(2-hydroxyethyl)-methyl-pentylazanium;methyl sulfate
CID 174657208
2-hydroxybutan-2-yl-methyl-dioctadecylazanium;methyl sulfate
CID 174822517
ethyl-di(hexadecanoyl)-propylazanium;methyl sulfate
CID 141238629
dimethyl-bis[(Z)-octadec-9-enyl]azanium;methyl sulfate
CID 87485636
methyl sulfate;undecylazanium
CID 18691759
methyl sulfate;nonadecylsulfanium
CID 160994497
hexadecyl-hydroxy-dioctadecylazanium
CID 19073496

Frequently Asked Questions

What is the IUPAC name of ethyl-dihexadecyl-hydroxyazanium;methyl sulfate?
The IUPAC name of ethyl-dihexadecyl-hydroxyazanium;methyl sulfate (CID 22121726) is ethyl-dihexadecyl-hydroxyazanium;methyl sulfate.
What is the SMILES notation for ethyl-dihexadecyl-hydroxyazanium;methyl sulfate?
The canonical SMILES for ethyl-dihexadecyl-hydroxyazanium;methyl sulfate is CCCCCCCCCCCCCCCC[N+](O)(CC)CCCCCCCCCCCCCCCC.COS(=O)(=O)[O-].
What is the InChIKey of ethyl-dihexadecyl-hydroxyazanium;methyl sulfate?
The InChIKey is BOXVVAQSKVDRKX-UHFFFAOYSA-M. The full InChI is InChI=1S/C34H72NO.CH4O4S/c1-4-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35(36,6-3)34-32-30-28-26-24-22-20-18-16-14-12-10-8-5-2;1-5-6(2,3)4/h36H,4-34H2,1-3H3;1H3,(H,2,3,4)/q+1;/p-1.
What are the key properties of ethyl-dihexadecyl-hydroxyazanium;methyl sulfate?
ethyl-dihexadecyl-hydroxyazanium;methyl sulfate has a molecular weight of 622.05 g/mol, XLogP of 11.27, 32 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl-dihexadecyl-hydroxyazanium;methyl sulfate is sourced from PubChem (CID 22121726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).